Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease Journal January, 2021
Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms... Conference Paper January, 2021
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Journal December, 2020
thornado-transport: Anderson- and GPU-accelerated nonlinear solvers for neutrino-matter coupling... Conference Paper September, 2020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 R... Conference Paper September, 2020